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ID: ALA1472546
Max Phase: Preclinical
Molecular Formula: C27H25N3O3S
Molecular Weight: 471.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=C2\SC(=O)N(CC(O)Cn3c4ccccc4c4ccccc43)C2=O)cc1
Standard InChI: InChI=1S/C27H25N3O3S/c1-28(2)19-13-11-18(12-14-19)15-25-26(32)30(27(33)34-25)17-20(31)16-29-23-9-5-3-7-21(23)22-8-4-6-10-24(22)29/h3-15,20,31H,16-17H2,1-2H3/b25-15-
Standard InChI Key: JZADFPFBJZYURE-MYYYXRDXSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Prelamin-A/C 36751 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Microtubule-associated protein tau 95507 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Plasmodium falciparum 966862 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 471.58 | Molecular Weight (Monoisotopic): 471.1617 | AlogP: 4.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.78 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.55 | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -1.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):